N-butyl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine

C16H18F3N3O2S — CID 45270348

IUPACN-butyl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCCCNc1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H18F3N3O2S/c1-3-4-9-20-15-21-13(10-14(22-15)16(17,18)19)11-5-7-12(8-6-11)25(2,23)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,21,22)
InChIKeyDMAQGXIFTLZFRD-UHFFFAOYSA-N
MW373.40 g/mol
LogP3.78
Rot. Bonds6

About N-butyl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine

N-butyl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 45270348) has the molecular formula C16H18F3N3O2S and a molecular weight of 373.40 g/mol. Its IUPAC name is N-butyl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-butyl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID45270348
Molecular FormulaC16H18F3N3O2S
Molecular Weight373.40 g/mol
Exact Mass373.11
IUPAC NameN-butyl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCCCNc1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H18F3N3O2S/c1-3-4-9-20-15-21-13(10-14(22-15)16(17,18)19)11-5-7-12(8-6-11)25(2,23)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,21,22)
InChIKeyDMAQGXIFTLZFRD-UHFFFAOYSA-N
XLogP3.78
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-butyl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine (CID 45270348) is N-butyl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-butyl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-butyl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine is CCCCNc1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of N-butyl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is DMAQGXIFTLZFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2S/c1-3-4-9-20-15-21-13(10-14(22-15)16(17,18)19)11-5-7-12(8-6-11)25(2,23)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,21,22).
What are the key properties of N-butyl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
N-butyl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 373.40 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 45270348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).